N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 575451
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCC1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C19H20FN3O2/c1-11-6-16(15-5-2-13(20)8-17(15)22-11)19(25)21-9-12-7-18(24)23(10-12)14-3-4-14/h2,5-6,8,12,14H,3-4,7,9-10H2,1H3,(H,21,25)
• InChIKey: QZYVFVPTXOOBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.85

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.044342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0760802
• LogD (pH = 7.4): 1.0773323
• Log P: 1.0773482
• 摩尔折射率: 91.1683 cm^3
• 极化性: 35.68838 Å^3
• 极化表面积: 62.3 Å^2